1-[2-(3,4-difluorophenoxy)ethyl]-4-(2-methylpropyl)-N-(1,3-thiazol-2-yl)pyrrole-2-carboxamide

C20H21F2N3O2S — CID 25127188

IUPAC1-[2-(3,4-difluorophenoxy)ethyl]-4-(2-methylpropyl)-N-(1,3-thiazol-2-yl)pyrrole-2-carboxamide
SMILESCC(C)Cc1cc(C(=O)Nc2nccs2)n(CCOc2ccc(F)c(F)c2)c1
InChIInChI=1S/C20H21F2N3O2S/c1-13(2)9-14-10-18(19(26)24-20-23-5-8-28-20)25(12-14)6-7-27-15-3-4-16(21)17(22)11-15/h3-5,8,10-13H,6-7,9H2,1-2H3,(H,23,24,26)
InChIKeySGADCXLYEFODNB-UHFFFAOYSA-N
MW405.47 g/mol
LogP4.75
Rot. Bonds8

About 1-[2-(3,4-difluorophenoxy)ethyl]-4-(2-methylpropyl)-N-(1,3-thiazol-2-yl)pyrrole-2-carboxamide

1-[2-(3,4-difluorophenoxy)ethyl]-4-(2-methylpropyl)-N-(1,3-thiazol-2-yl)pyrrole-2-carboxamide (PubChem CID 25127188) has the molecular formula C20H21F2N3O2S and a molecular weight of 405.47 g/mol. Its IUPAC name is 1-[2-(3,4-difluorophenoxy)ethyl]-4-(2-methylpropyl)-N-(1,3-thiazol-2-yl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-[2-(3,4-difluorophenoxy)ethyl]-4-(2-methylpropyl)-N-(1,3-thiazol-2-yl)pyrrole-2-carboxamide
PubChem CID25127188
Molecular FormulaC20H21F2N3O2S
Molecular Weight405.47 g/mol
Exact Mass405.13
IUPAC Name1-[2-(3,4-difluorophenoxy)ethyl]-4-(2-methylpropyl)-N-(1,3-thiazol-2-yl)pyrrole-2-carboxamide
SMILESCC(C)Cc1cc(C(=O)Nc2nccs2)n(CCOc2ccc(F)c(F)c2)c1
InChIInChI=1S/C20H21F2N3O2S/c1-13(2)9-14-10-18(19(26)24-20-23-5-8-28-20)25(12-14)6-7-27-15-3-4-16(21)17(22)11-15/h3-5,8,10-13H,6-7,9H2,1-2H3,(H,23,24,26)
InChIKeySGADCXLYEFODNB-UHFFFAOYSA-N
XLogP4.75
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-difluorophenoxy)ethyl]-4-(2-methylpropyl)-N-(1,3-thiazol-2-yl)pyrrole-2-carboxamide?
The IUPAC name of 1-[2-(3,4-difluorophenoxy)ethyl]-4-(2-methylpropyl)-N-(1,3-thiazol-2-yl)pyrrole-2-carboxamide (CID 25127188) is 1-[2-(3,4-difluorophenoxy)ethyl]-4-(2-methylpropyl)-N-(1,3-thiazol-2-yl)pyrrole-2-carboxamide.
What is the SMILES notation for 1-[2-(3,4-difluorophenoxy)ethyl]-4-(2-methylpropyl)-N-(1,3-thiazol-2-yl)pyrrole-2-carboxamide?
The canonical SMILES for 1-[2-(3,4-difluorophenoxy)ethyl]-4-(2-methylpropyl)-N-(1,3-thiazol-2-yl)pyrrole-2-carboxamide is CC(C)Cc1cc(C(=O)Nc2nccs2)n(CCOc2ccc(F)c(F)c2)c1.
What is the InChIKey of 1-[2-(3,4-difluorophenoxy)ethyl]-4-(2-methylpropyl)-N-(1,3-thiazol-2-yl)pyrrole-2-carboxamide?
The InChIKey is SGADCXLYEFODNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O2S/c1-13(2)9-14-10-18(19(26)24-20-23-5-8-28-20)25(12-14)6-7-27-15-3-4-16(21)17(22)11-15/h3-5,8,10-13H,6-7,9H2,1-2H3,(H,23,24,26).
What are the key properties of 1-[2-(3,4-difluorophenoxy)ethyl]-4-(2-methylpropyl)-N-(1,3-thiazol-2-yl)pyrrole-2-carboxamide?
1-[2-(3,4-difluorophenoxy)ethyl]-4-(2-methylpropyl)-N-(1,3-thiazol-2-yl)pyrrole-2-carboxamide has a molecular weight of 405.47 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-difluorophenoxy)ethyl]-4-(2-methylpropyl)-N-(1,3-thiazol-2-yl)pyrrole-2-carboxamide is sourced from PubChem (CID 25127188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).